{ "METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002011","ANALYSIS_ID":"AN003277","VERSION":"1","CREATED_ON":"December 13, 2021, 8:49 am"}, "PROJECT":{"PROJECT_TITLE":"The anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage in vitro antiplasmodium activity and in vivo antimalarial efficacy in a humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.","PROJECT_TYPE":"Treatment 10xIC50 of Antimalarials","PROJECT_SUMMARY":"Here we interrogated the in vitro metabolic effects of 6 drugs using ultra-high performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting metabolic fingerprints provide information on the parasite biochemical pathways affected by pharmacologic intervention and offer a critical blueprint for selecting and advancing lead compounds as next-generation antimalarial drugs. Our results reveal several distinctions between compounds with polypharmacological effects.","INSTITUTE":"The Pennsylvania State University","DEPARTMENT":"Department of Biochemistry and Molecular Biology","LAST_NAME":"Llinas","FIRST_NAME":"Manuel","ADDRESS":"W126 Millenium Science Complex, University Park, PA 16802","EMAIL":"manuel@psu.edu","PHONE":"814-867-3527"}, "STUDY":{"STUDY_TITLE":"The anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage in vitro antiplasmodium activity and in vivo antimalarial efficacy in a humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.","STUDY_SUMMARY":"Here we interrogated the in vitro metabolic effects of 6 drugs using ultra-high performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting metabolic fingerprints provide information on the parasite biochemical pathways affected by pharmacologic intervention and offer a critical blueprint for selecting and advancing lead compounds as next-generation antimalarial drugs. Our results reveal several distinctions between compounds with polypharmacological effects.","INSTITUTE":"Pennsylvania State University","DEPARTMENT":"Department of Biochemistry and Molecular Biology","LAST_NAME":"Llinas","FIRST_NAME":"Manuel","ADDRESS":"W126 Millenium Science Complex, University Park, PA 16802","EMAIL":"manuel@psu.edu","PHONE":"814-867-3527"}, "SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833","GENOTYPE_STRAIN":"3D7"}, "SUBJECT_SAMPLE_FACTORS":[ { "Subject ID":"-", "Sample ID":"ATQ1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ATQ1.mzXML"} }, { "Subject ID":"-", "Sample ID":"ATQ2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ATQ2.mzXML"} }, { "Subject ID":"-", "Sample ID":"ATQ3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ATQ3.mzXML"} }, { "Subject ID":"-", "Sample ID":"MLN1028_1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MLN1028_1.mzXML"} }, { "Subject ID":"-", "Sample ID":"MLN1028_2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MLN1028_2.mzXML"} }, { "Subject ID":"-", "Sample ID":"MLN1028_3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MLN1028_3.mzXML"} }, { "Subject ID":"-", "Sample ID":"KAI407-1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"KAI407-1.mzXML"} }, { "Subject ID":"-", "Sample ID":"KAI407-2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"KAI407-2.mzXML"} }, { "Subject ID":"-", "Sample ID":"KAI407-3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"KAI407-3.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV030084-1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV030084-1.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV030084-2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV030084-2.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV030084-3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV030084-3.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV652103_1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV652103_1.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV652103_2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV652103_2.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV652103_3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV652103_3.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV1900328_1", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV1900328_1.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV1900328_2", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV1900328_2.mzXML"} }, { "Subject ID":"-", "Sample ID":"MMV1900328_3", "Factors":{"Concentration":"10X IC50","Treatment time":"2.5 hours","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"MMV1900328_3.mzXML"} }, { "Subject ID":"-", "Sample ID":"ND1", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ND1.mzXML"} }, { "Subject ID":"-", "Sample ID":"ND2", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ND2.mzXML"} }, { "Subject ID":"-", "Sample ID":"ND3", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"ND3.mzXML"} }, { "Subject ID":"-", "Sample ID":"Pool1", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Pool1.mzXML"} }, { "Subject ID":"-", "Sample ID":"Pool2", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Pool2.mzXML"} }, { "Subject ID":"-", "Sample ID":"Pool3", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Pool3.mzXML"} }, { "Subject ID":"-", "Sample ID":"Blank1", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Blank1.mzXML"} }, { "Subject ID":"-", "Sample ID":"Blank2", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Blank2.mzXML"} }, { "Subject ID":"-", "Sample ID":"Blank3", "Factors":{"Concentration":"N/A","Treatment time":"N/A","Parasite Stage":"MACS purified Troph"}, "Additional sample data":{"RAW_FILE_NAME":"Blank3.mzXML"} } ], "COLLECTION":{"COLLECTION_SUMMARY":"Cells were pelleted and the media aspirated then a 1xPBS wash that was aspirated prior to quench and extraction.","SAMPLE_TYPE":"Pf infected RBCs"}, "TREATMENT":{"TREATMENT_SUMMARY":"Purified iRBCs were treated with 10XIC50 drug for 2.5 hours"}, "SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"90% Methanol/10% water at 50:1 solvent/cell pellet followed by vortexing and clarification via centrifugation.","PROCESSING_METHOD":"Lysis","PROCESSING_STORAGE_CONDITIONS":"4?","EXTRACTION_METHOD":"See SA Cobbold et al JBC 2013","EXTRACT_CLEANUP":"Clarification via centrifugation followed by nitrogen drying","EXTRACT_STORAGE":"-80?","SAMPLE_SPIKING":"Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer"}, "CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"Waters XSelect HSS T3 C18 (100 x 2.1mm, 2.5um)"}, "ANALYSIS":{"ANALYSIS_TYPE":"MS"}, "MS":{"INSTRUMENT_NAME":"Thermo Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"El-Maven for feature assignments"}, "MS_METABOLITE_DATA":{ "Units":"peak area", "Data":[{"Metabolite":"chlorpropamide","Blank1":"5.92E+08","Blank2":"6.77E+08","Blank3":"4.67E+08","KAI407-1":"4.94E+08","KAI407-2":"6.36E+08","KAI407-3":"6.87E+08","MMV030084-1":"6.92E+08","MMV030084-2":"4.84E+08","MMV030084-3":"4.66E+08","ND1":"6.78E+08","ND2":"4.66E+08","ND3":"4.88E+08","Pool1":"6.28E+08","Pool2":"6.83E+08"},{"Metabolite":"aspartate 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